Isolation, structure, and electronic calculations of the heterofullerene salt K6C59N

Kosmas Prassides, Majid Keshavarz-K., Jan Cornelis Hummelen, Wanda Andreoni, Paolo Giannozzi, Ernst Beer, Cheryl Bellavia, Luigi Cristofolini, Rosario González, Alexandros Lappas, Yasuo Murata, Magdalena Malecki, Vojislav Srdanov, Fred Wudl

Research output: Contribution to journalArticlepeer-review

56 Citations (Scopus)

Abstract

An intercalation compound of azafullerene, K6C59N, was prepared and structurally characterized. It is isostructural with the fullerene compound K6C60, adopts a body-centered-cubic structure (lattice constant a = 11.31 angstroms), and consists of quasi-spherical monomeric (C69N)6- ions. Density functional calculations of the structural and electronic properties confirm the similarity to K6C60 but also suggest a sizable deformation, principally confined in the vicinity of the nitrogen atom, of both the molecular structure and the electron states. These results show that study of the intercalation chemistry of azafullerene promises to reveal a rich family of both n- and p-doped systems with novel conducting and magnetic properties, like their fullerene antecedents.

Original languageEnglish
Pages (from-to)1833-1835
Number of pages3
JournalScience
Volume271
Issue number5257
DOIs
Publication statusPublished - 1996 Mar 29

ASJC Scopus subject areas

  • General

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